1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one

C15H30N2O — CID 123271727

IUPAC1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one
SMILESCC(C)(N)CC(N1CCCCCC1=O)C(C)(C)C
InChIInChI=1S/C15H30N2O/c1-14(2,3)12(11-15(4,5)16)17-10-8-6-7-9-13(17)18/h12H,6-11,16H2,1-5H3
InChIKeyBSCFUQYLGOAKEK-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.93
Rot. Bonds3

About 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one

1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one (PubChem CID 123271727) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one.

Molecular Properties

Compound Name1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one
PubChem CID123271727
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one
SMILESCC(C)(N)CC(N1CCCCCC1=O)C(C)(C)C
InChIInChI=1S/C15H30N2O/c1-14(2,3)12(11-15(4,5)16)17-10-8-6-7-9-13(17)18/h12H,6-11,16H2,1-5H3
InChIKeyBSCFUQYLGOAKEK-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one?
The IUPAC name of 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one (CID 123271727) is 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one.
What is the SMILES notation for 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one?
The canonical SMILES for 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one is CC(C)(N)CC(N1CCCCCC1=O)C(C)(C)C.
What is the InChIKey of 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one?
The InChIKey is BSCFUQYLGOAKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-14(2,3)12(11-15(4,5)16)17-10-8-6-7-9-13(17)18/h12H,6-11,16H2,1-5H3.
What are the key properties of 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one?
1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one has a molecular weight of 254.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,2,5-trimethylhexan-3-yl)azepan-2-one is sourced from PubChem (CID 123271727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).